ChemSpider 2D Image | 1-(3-(4-(2-Methoxyphenyl)-1-piperazinyl)propyl)-1H-benzotriazole | C20H25N5O

1-(3-(4-(2-Methoxyphenyl)-1-piperazinyl)propyl)-1H-benzotriazole

  • Molecular FormulaC20H25N5O
  • Average mass351.445 Da
  • Monoisotopic mass351.205902 Da
  • ChemSpider ID117375

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-(3-(4-(2-Methoxyphenyl)-1-piperazinyl)propyl)-1H-benzotriazole
1-(3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl)-1H-1,2,3-benzotriazole
1-{3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl}-1H-benzotriazol [German] [ACD/IUPAC Name]
1-{3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl}-1H-benzotriazole [ACD/IUPAC Name]
1-{3-[4-(2-Méthoxyphényl)-1-pipérazinyl]propyl}-1H-benzotriazole [French] [ACD/IUPAC Name]
1-{3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl}-1H-benzotriazole
1H-1,2,3-Benzotriazole, 1-[3-[4-(2-methoxyphenyl)-1-piperazinyl]propyl]- [ACD/Index Name]
1H-Benzotriazole, 1-(3-(4-(2-methoxyphenyl)-1-piperazinyl)propyl)-
1-(3-(4-(2-Methoxyhenyl)-1-piperazinyl)propyl)-1H-benzotriazole
1-{3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-propyl}-1H-benzotriazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MP 3022 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 550.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 286.8±30.1 °C
Index of Refraction: 1.640
Molar Refractivity: 103.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 3.51
ACD/KOC (pH 5.5): 26.00
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 120.45
ACD/KOC (pH 7.4): 891.24
Polar Surface Area: 46 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 287.8±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-010  (Modified Grain method)
    Subcooled liquid VP: 7.09E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  133.1
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  512.11 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.068E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -11.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3016
   Biowin2 (Non-Linear Model)     :   0.0151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8548  (months      )
   Biowin4 (Primary Survey Model) :   2.8418  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0146
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3807
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.45E-006 Pa (7.09E-008 mm Hg)
  Log Koa (Koawin est  ): 14.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.317 
       Octanol/air (Koa) model:  71.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.92 
       Mackay model           :  0.962 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 250.5826 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.592E+005
      Log Koc:  5.414 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.705 (BCF = 50.67)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.978E+009  hours   (4.158E+008 days)
    Half-Life from Model Lake : 1.089E+011  hours   (4.536E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.86e-006       1.02         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.341           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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